CID 168720537

Phosphorylated azithromycin

Structural Information

Molecular Formula
C38H73N2O15P
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OP(=O)(O)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C38H73N2O15P/c1-15-27-38(10,45)31(41)24(6)40(13)19-20(2)17-36(8,44)33(54-35-30(55-56(46,47)48)26(39(11)12)16-21(3)50-35)22(4)29(23(5)34(43)52-27)53-28-18-37(9,49-14)32(42)25(7)51-28/h20-33,35,41-42,44-45H,15-19H2,1-14H3,(H2,46,47,48)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
RIQRARZRTBKKDH-GUWUEPHNSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.47485 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.48213 271.5
[M+Na]+ 851.46407 269.4
[M+NH4]+ 846.50867 270.0
[M+K]+ 867.43801 274.1
[M-H]- 827.46757 263.3
[M+Na-2H]- 849.44952 286.1
[M]+ 828.47430 268.5
[M]- 828.47540 268.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.